[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid

C28H32ClN5O4S — CID 69135581

IUPAC[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CNCC(NC(=O)O)C(C)(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C28H32ClN5O4S/c1-16(18-7-5-6-8-19(18)29)38-22-12-24(39-25(22)26(30)35)34-15-32-20-10-9-17(11-21(20)34)13-31-14-23(28(2,3)4)33-27(36)37/h5-12,15-16,23,31,33H,13-14H2,1-4H3,(H2,30,35)(H,36,37)/t16-,23?/m1/s1
InChIKeyHJUYUWRPCTWBCA-ADRQNKRLSA-N
MW570.12 g/mol
LogP5.75
Rot. Bonds10

About [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 69135581) has the molecular formula C28H32ClN5O4S and a molecular weight of 570.12 g/mol. Its IUPAC name is [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID69135581
Molecular FormulaC28H32ClN5O4S
Molecular Weight570.12 g/mol
Exact Mass569.19
IUPAC Name[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CNCC(NC(=O)O)C(C)(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C28H32ClN5O4S/c1-16(18-7-5-6-8-19(18)29)38-22-12-24(39-25(22)26(30)35)34-15-32-20-10-9-17(11-21(20)34)13-31-14-23(28(2,3)4)33-27(36)37/h5-12,15-16,23,31,33H,13-14H2,1-4H3,(H2,30,35)(H,36,37)/t16-,23?/m1/s1
InChIKeyHJUYUWRPCTWBCA-ADRQNKRLSA-N
XLogP5.75
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.12
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid (CID 69135581) is [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid is C[C@@H](Oc1cc(-n2cnc3ccc(CNCC(NC(=O)O)C(C)(C)C)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is HJUYUWRPCTWBCA-ADRQNKRLSA-N. The full InChI is InChI=1S/C28H32ClN5O4S/c1-16(18-7-5-6-8-19(18)29)38-22-12-24(39-25(22)26(30)35)34-15-32-20-10-9-17(11-21(20)34)13-31-14-23(28(2,3)4)33-27(36)37/h5-12,15-16,23,31,33H,13-14H2,1-4H3,(H2,30,35)(H,36,37)/t16-,23?/m1/s1.
What are the key properties of [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 570.12 g/mol, XLogP of 5.75, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69135581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).